1-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 272665
• Molecular Formular: C10H13Cl2N3S
• Molecular Mass: 278.20132
• Monoisotopic Mass: 277.02072379
• SMILES: n1c(scc1c1cnccc1)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1scc(n1)c1cccnc1)N.Cl.Cl
• InChI: InChI=1S/C10H11N3S.2ClH/c1-7(11)10-13-9(6-14-10)8-3-2-4-12-5-8;;/h2-7H,11H2,1H3;2*1H
• InChIKey: NHQVCSYLFXVRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]ethanamine dihydrochloride
• Synonyms: 1-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18380737
• PubChem SID: 164328575
• PubChem CID: 50988300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2691725
• LogD (pH = 7.4): 0.43593514
• Log P: 1.2151409
• Molar Refractivity: 56.168 cm^3
• Polarizability: 23.375296 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 0.435

Product Information

• Purity: 95%